Beta
ManageSearchChatDiscover
267952

Synthesis of Protected D-Glucopyranosides as Mucormycosis Inhibitors: DFT, Docking, ADMET, and SAR Studies

Article

Last updated: 01 Jan 2025

OverviewSimilar Items

Subjects

-

Tags

Organic chemistry

Abstract

Fungal infections especially mucormycosis cause devastating health problems worldwide and the recent invasion of mucormycosis (Mucorales) after SARS-CoV-2 infection worsens the severity of patient conditions leading to increased deaths. Non-ionic sugar esters (SEs) with amphiphilic properties show antimicrobial activities and have potential applications in medicines, foods, agriculture, and pharmaceutical industries. Several benzylidene-protected glucopyranoside esters were synthesized and their in vitro antifungal potentialities were assessed. With encouraging results against Alternaria alternata their potentialities were checked by molecular docking with three black fungus-related proteins (PDB ID: 4BFN, 4BFO, and 2WTP) which indicated that the presence of hexanoyl group at the C-2 position of glucopyranoside skeleton highly increased its binding affinities. Hence, it can be an alternative to azole drugs for the treatment of mucormycosis infections. Molecular orbital, global reactivity descriptors, drug-likeness, and structure-activity relationship are used to rationalize these binding results and to ensure that the compounds are safe for humans.

DOI

10.21608/ejchem.2022.133698.5895

Keywords

Antifungal, Black fungus, Methyl α -D-glucopyranoside, Molecular docking, Glucose esters

Authors

First Name

Priyanka

Last Name

Matin

MiddleName

-

Affiliation

Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, 4331, Bangladesh

Email

priyankapeu57@gmail.com

City

Hathazari

Orcid

0000-0001-5405-6470

First Name

S. M.

Last Name

Nayeem

MiddleName

Abdul

Affiliation

Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, 4331, Bangladesh

Email

smabdulnayeem.chem@std.cu.ac.bd

City

Hathazari

Orcid

0000-0002-3167-0651

First Name

Mohammed

Last Name

Matin

MiddleName

Mahbubul

Affiliation

Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, Bangladesh

Email

mahbubchem@cu.ac.bd

City

Hathazari

Orcid

0000-0003-4965-2280

First Name

Md.

Last Name

Rahman

MiddleName

Rezaur

Affiliation

Department of Chemical Engineering and Energy Sustainability, Faculty of Engineering, Universiti Malaysia Sarawak, Kota Samarahan, 94300, Malaysia

Email

rmrezaur@unimas.my

City

Kota Samarahan

Orcid

0000-0002-7151-0687

First Name

Suman

Last Name

Das

MiddleName

-

Affiliation

Chemical Research Division, Bangladesh Council of Scientific & Industrial Research (BCSIR) Laboratories, Chittagong, 4220, Bangladesh

Email

sumanbcsir@gmail.com

City

Chittagong

Orcid

0000-0002-2743-8323

First Name

Dipankar

Last Name

Chakraborty

MiddleName

-

Affiliation

Chemical Research Division, Bangladesh Council of Scientific & Industrial Research (BCSIR) Laboratories, Chittagong, 4220, Bangladesh

Email

dipankar.bcsir@gmail.com

City

Chittagong

Orcid

0000-0001-7251-8827

Volume

66

Article Issue

7

Related Issue

42039

Issue Date

2023-07-01

Receive Date

2022-04-15

Publish Date

2023-07-01

Page Start

153

Page End

164

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 66_Issue 7_Pages 153-164.pdf

PDF . 1.2MB

Link

https://ejchem.journals.ekb.eg/article_267952.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=267952

Order

267,952

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Synthesis of Protected D-Glucopyranosides as Mucormycosis Inhibitors: DFT, Docking, ADMET, and SAR Studies

Details

Type

Article

Created At

30 Dec 2024